(2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide

C16H20O2S — CID 10378750

IUPAC(2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide
SMILESC#Cc1ccc([C@@H]2OC[C@H](C(C)(C)C)C[S@@]2=O)cc1
InChIInChI=1S/C16H20O2S/c1-5-12-6-8-13(9-7-12)15-18-10-14(11-19(15)17)16(2,3)4/h1,6-9,14-15H,10-11H2,2-4H3/t14-,15+,19-/m0/s1
InChIKeyCGGFEGVHEPVHME-KHYOSLBOSA-N
MW276.40 g/mol
LogP3.11
Rot. Bonds1

About (2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide

(2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide (PubChem CID 10378750) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is (2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide.

Molecular Properties

Compound Name(2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide
PubChem CID10378750
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name(2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide
SMILESC#Cc1ccc([C@@H]2OC[C@H](C(C)(C)C)C[S@@]2=O)cc1
InChIInChI=1S/C16H20O2S/c1-5-12-6-8-13(9-7-12)15-18-10-14(11-19(15)17)16(2,3)4/h1,6-9,14-15H,10-11H2,2-4H3/t14-,15+,19-/m0/s1
InChIKeyCGGFEGVHEPVHME-KHYOSLBOSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide?
The IUPAC name of (2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide (CID 10378750) is (2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide.
What is the SMILES notation for (2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide?
The canonical SMILES for (2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide is C#Cc1ccc([C@@H]2OC[C@H](C(C)(C)C)C[S@@]2=O)cc1.
What is the InChIKey of (2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide?
The InChIKey is CGGFEGVHEPVHME-KHYOSLBOSA-N. The full InChI is InChI=1S/C16H20O2S/c1-5-12-6-8-13(9-7-12)15-18-10-14(11-19(15)17)16(2,3)4/h1,6-9,14-15H,10-11H2,2-4H3/t14-,15+,19-/m0/s1.
What are the key properties of (2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide?
(2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide has a molecular weight of 276.40 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide is sourced from PubChem (CID 10378750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).